3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 25 0 0 0 0 0 0 0999 V2000
-2.7436 -0.3852 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 -0.5161 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 0.9696 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 0.3477 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 0.8842 0.1237 N 0 3 0 0 0 0 0 0 0 0 0 0
5.5827 1.3832 -0.0968 N 0 5 0 0 0 0 0 0 0 0 0 0
-1.4505 0.0790 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -0.9719 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 0.5722 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 -1.4548 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 0.0133 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 -0.9213 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 1.0201 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 0.2732 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -1.9176 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -1.1547 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 1.5044 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 0.7791 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -1.6170 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 -2.4089 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 -0.9285 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 -0.2251 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -0.7523 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 -1.6518 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 1.1656 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 0.5564 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
M CHG 2 5 1 6 -1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-azidoethoxy)ethoxy]ethanamine
4.2 InChl
InChI=1S/C6H14N4O2/c7-1-3-11-5-6-12-4-2-9-10-8/h1-7H2
4.3 InChlKey
ZHWGWSYNZIZTFL-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCN=[N+]=[N-])N
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病